1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol

C29H19BrClFN2O — CID 24861203

IUPAC1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIInChI=1S/C29H19BrClFN2O/c1-29(35,16-6-3-2-4-7-16)17-10-12-19-21(14-17)22-15-18(30)11-13-20(22)27-26(19)33-28(34-27)25-23(31)8-5-9-24(25)32/h2-15,35H,1H3,(H,33,34)
InChIKeyAHEZJKKETIHQNE-UHFFFAOYSA-N
MW545.84 g/mol
LogP8.35
Rot. Bonds3

About 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol

1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol (PubChem CID 24861203) has the molecular formula C29H19BrClFN2O and a molecular weight of 545.84 g/mol. Its IUPAC name is 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
PubChem CID24861203
Molecular FormulaC29H19BrClFN2O
Molecular Weight545.84 g/mol
Exact Mass544.04
IUPAC Name1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIInChI=1S/C29H19BrClFN2O/c1-29(35,16-6-3-2-4-7-16)17-10-12-19-21(14-17)22-15-18(30)11-13-20(22)27-26(19)33-28(34-27)25-23(31)8-5-9-24(25)32/h2-15,35H,1H3,(H,33,34)
InChIKeyAHEZJKKETIHQNE-UHFFFAOYSA-N
XLogP8.35
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.84
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol?
The IUPAC name of 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol (CID 24861203) is 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol.
What is the SMILES notation for 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol?
The canonical SMILES for 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol is CC(O)(c1ccccc1)c1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21.
What is the InChIKey of 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol?
The InChIKey is AHEZJKKETIHQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrClFN2O/c1-29(35,16-6-3-2-4-7-16)17-10-12-19-21(14-17)22-15-18(30)11-13-20(22)27-26(19)33-28(34-27)25-23(31)8-5-9-24(25)32/h2-15,35H,1H3,(H,33,34).
What are the key properties of 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol?
1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol has a molecular weight of 545.84 g/mol, XLogP of 8.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol is sourced from PubChem (CID 24861203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).